tert-butyl 3-(aminomethyl)-4-(diethylamino)pyrrolidine-1-carboxylate

• ChemBase编号: 282506
• 分子式: C14H29N3O2
• 平均质量: 271.39896
• 单一同位素质量: 271.22597718
• SMILES: N1(C(=O)OC(C)(C)C)CC(C(C1)CN)N(CC)CC
• Canonical SMILES: CCN(C1CN(CC1CN)C(=O)OC(C)(C)C)CC
• InChI: InChI=1S/C14H29N3O2/c1-6-16(7-2)12-10-17(9-11(12)8-15)13(18)19-14(3,4)5/h11-12H,6-10,15H2,1-5H3
• InChIKey: XYPBNUADZAVHOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-(aminomethyl)-4-(diethylamino)pyrrolidine-1-carboxylate
• IUPAC传统名: tert-butyl 3-(aminomethyl)-4-(diethylamino)pyrrolidine-1-carboxylate
• 别名: tert-butyl 3-(aminomethyl)-4-(diethylamino)pyrrolidine-1-carboxylate

登记号

• MDL号: MFCD18089624
• PubChem SID: 180668037
• PubChem CID: 50987943

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.1513305
• LogD (pH = 7.4): -1.8344744
• Log P: 0.9676192
• 摩尔折射率: 77.4132 cm^3
• 极化性: 30.739689 Å^3
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.993

产品相关信息

• 纯度: 95%